Molecule card · MolClass #18667

151

151: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 18667
InChIKey: VYUKYNPBLSNHKR-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c1ccccc1)c2cc(cc(c2)Cl)OCCNc3ccncc3
Standard InChI: InChI=1S/C19H17ClN2O3S/c20-15-12-17(25-11-10-22-16-6-8-21-9-7-16)14-19(13-15)26(23,24)18-4-2-1-3-5-18/h1-9,12-14H,10-11H2,(H,21,22)
Stored Murcko scaffold: n1ccc(cc1)NCCOc2cccc(Sc3ccccc3)c2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

140#18656
4782#23110

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.87 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.739; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 151